2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 330884
• 分子式: C33H37N5O5
• 平均质量: 583.67738
• 单一同位素质量: 583.27946931
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1CCN(c2c(c(ccc2)C)C)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H37N5O5/c1-22-6-5-7-29(23(22)2)37-12-14-38(15-13-37)33(39)20-40-30-10-8-25(26-9-11-31-32(17-26)42-21-41-31)16-27(30)18-36(4)19-28-24(3)34-43-35-28/h5-11,16-17H,12-15,18-21H2,1-4H3
• InChIKey: ZBESVDZJKYUNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

Provided by Chembridge

• Log P: 4.17
• LOG S: -4.79
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 8
• 质子供体: 0

JChem

• 摩尔折射率: 165.3507 cm^3
• 极化性: 63.71396 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 16.562319
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.7499502
• LogD (pH = 7.4): 4.4167843
• Log P: 4.437066